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Diffusivity of α-, β-, γ-cyclodextrin and the Inclusion Complex of β-cyclodextrin:Ibuprofen in Aqueous Solutions; A Molecular Dynamics Simulation Study
Fluid Phase Equilibria ( IF 2.6 ) Pub Date : 2021-01-01 , DOI: 10.1016/j.fluid.2020.112842
Máté Erdős , Michalis Frangou , Thijs J.H. Vlugt , Othonas A. Moultos

Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Molecular Dynamics simulations. The effect of the system size on the computed self-diffusivity is investigated and it is found that the required correction can be as much as 75% of the final value. The effect of the water force field is examined and it is shown that the q4md-CD/TIP4P/2005 force field combination predicts the experimentally measured self-diffusion coefficients of CDs very accurately. The self-diffusion coefficients of the three native CDs were also computed in aqueous-NaCl solutions using the Joung and Cheatham (JC) and the Madrid-2019 force fields. It is found that Na + ions have higher affinity towards the CDs when the JC force field is used and for this reason the predicted diffusivity of CDs is lower compared to simulations using the Madrid-2019 force field. As a model system for drug delivery and waste-water treatment applications, the diffusion of the β-CD:Ibuprofen inclusion complex in water is studied. In agreement with experiments for similar components, it is shown that the inclusion complex and the free β-CD have almost equal self-diffusion coefficients. Our analysis revealed that this is most likely caused by the almost full inclusion of the ibuprofen in the cavity of the β-CD. Our findings show that Molecular Dynamics simulation can be used to provide reasonable diffusivity predictions, and to obtain molecular-level understanding useful for industrial applications of CDs.

中文翻译:

α-、β-、γ-环糊精和β-环糊精的包合物:布洛芬在水溶液中的扩散率;分子动力学模拟研究

环糊精 (CD) 广泛用于药物输送、催化、食品和分离过程。在这项工作中,使用分子动力学模拟对天然α-、β-和γ-CDs 在水溶液中的扩散进行了综合模拟研究。研究了系统尺寸对计算出的自扩散率的影响,发现所需的校正可以达到最终值的 75%。检查了水力场的影响,结果表明 q4md-CD/TIP4P/2005 力场组合非常准确地预测了实验测量的 CD 自扩散系数。还使用 Joung and Cheatham (JC) 和 Madrid-2019 力场在 NaCl 水溶液中计算了三种天然 CD 的自扩散系数。发现当使用 JC 力场时,Na + 离子对 CDs 具有更高的亲和力,因此与使用 Madrid-2019 力场的模拟相比,CDs 的预测扩散率较低。作为药物输送和废水处理应用的模型系统,研究了 β-CD:布洛芬包合物在水中的扩散。与相似组分的实验一致,表明包合物和游离 β-CD 具有几乎相等的自扩散系数。我们的分析表明,这很可能是由于布洛芬几乎完全包含在 β-CD 的腔中所致。我们的研究结果表明,分子动力学模拟可用于提供合理的扩散率预测,并获得对 CD 工业应用有用的分子级理解。研究了水中的布洛芬包合物。与相似组分的实验一致,表明包合物和游离 β-CD 具有几乎相等的自扩散系数。我们的分析表明,这很可能是由于布洛芬几乎完全包含在 β-CD 的腔中所致。我们的研究结果表明,分子动力学模拟可用于提供合理的扩散率预测,并获得对 CD 工业应用有用的分子级理解。研究了水中的布洛芬包合物。与相似组分的实验一致,表明包合物和游离 β-CD 具有几乎相等的自扩散系数。我们的分析表明,这很可能是由于布洛芬几乎完全包含在 β-CD 的腔中所致。我们的研究结果表明,分子动力学模拟可用于提供合理的扩散率预测,并获得对 CD 工业应用有用的分子级理解。我们的分析表明,这很可能是由于布洛芬几乎完全包含在 β-CD 的腔中所致。我们的研究结果表明,分子动力学模拟可用于提供合理的扩散率预测,并获得对 CD 工业应用有用的分子级理解。我们的分析表明,这很可能是由于布洛芬几乎完全包含在 β-CD 的腔中所致。我们的研究结果表明,分子动力学模拟可用于提供合理的扩散率预测,并获得对 CD 工业应用有用的分子级理解。
更新日期:2021-01-01
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